GENERAL INFO

Title: 000122573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Br 1 F 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -957.438522129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 2.4455 2.1465 3.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0270 -103.4083 -100.8667 0.0053 0.0134 7.3338

JOB |

Energies

Energy Value Units
SCF Done: -957.438447800 Eh
Zero-point correction 0.123027 Eh
Thermal correction to Energy 0.136322 Eh
Thermal correction to Enthalpy 0.137266 Eh
Thermal correction to Gibbs Free Energy 0.080712 Eh
Sum of electronic and zero-point Energies -957.315421 Eh
Sum of electronic and thermal Energies -957.302126 Eh
Sum of electronic and thermal Enthalpies -957.301182 Eh
Sum of electronic and thermal Free Energies -957.357736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1635 -0.0001 -2.4305 3.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4518 -111.0271 -98.6118 -0.0017 -5.1796 -0.0039

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